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CHEMBRIDGE-ZINC00478886

 MMsINC code: MMs00629856
Type: Neutral
Formula: C17H16ClNO3S
SMILES:   Clc1ccc(SCC(=O)Nc2cc(ccc2C)C(OC)=O)cc1
InChI:   InChI=1/C17H16ClNO3S/c1-11-3-4-12(17(21)22-2)9-15(11)19-16(20)10-23-14-7-5-13(18)6-8-14/h3-9H,10H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.838 g/mol  logS: -5.6792  SlogP: 4.16582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122642  Sterimol/B1: 2.13098  Sterimol/B2: 2.51067  Sterimol/B3: 2.86553
  Sterimol/B4: 8.75011  Sterimol/L: 19.6576 
 
 Surface and Volume Properties
  Accessible surface: 607.684  Positive charged surface: 333.179  Negative charged surface: 274.504  Volume: 313
  Hydrophobic surface: 500.218  Hydrophilic surface: 107.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.